(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid

• ChemBase编号: 6095
• 分子式: C24H23NO5S
• 平均质量: 437.50812
• 单一同位素质量: 437.12969384
• SMILES: Cc1oc(c2ccccc2)nc1CCOc1ccc(c2c1ccs2)C[C@H](OC)C(=O)O
• Canonical SMILES: CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
• InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
• IUPAC传统名: aleglitazar
• 别名: Ro-0728804, R-1439; Aleglitazar; (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid

登记号

• CAS号: 475479-34-6
• PubChem SID: 99444954; 160969520
• PubChem CID: 10274777
• CHEMBL: 519504
• Chemspider ID: 8450255
• DrugBank ID: DB08483
• KEGG ID: D08845
• 维基百科标题: Aleglitazar

理论计算性质

JChem

• Acid pKa: 4.3021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5323975
• LogD (pH = 7.4): 1.7935607
• Log P: 4.7551575
• 摩尔折射率: 127.7638 cm^3
• 极化性: 46.95066 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.7
• LOG S: -4.74
• 溶解度: 7.97e-03 g/l

详细说明

DrugBank - DB08483

Drug information: experimental